8-chlorooctan-1-ol

• ChemBase ID: 147391
• Molecular Formular: C8H17ClO
• Molecular Mass: 164.67298
• Monoisotopic Mass: 164.09679284
• SMILES: C(CCCCCl)CCCO
• Canonical SMILES: OCCCCCCCCCl
• InChI: InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
• InChIKey: YDFAJMDFCCJZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chlorooctan-1-ol
• IUPAC Traditional name: 8-chlorooctan-1-ol
• Synonyms: 8-Chloro-1-octanol; 8-Chloro-octan-1-ol; 8-Chlor-octan-1-ol; NSC 5514; 8-Chloro-1-octanol; 8-Chlorooctan-1-ol; 8-氯-1-辛醇

Database IDs

• CAS Number: 23144-52-7
• EC Number: 245-451-6
• MDL Number: MFCD00040005
• PubChem SID: 162241579; 24866023
• PubChem CID: 90012

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.50151
• LogD (pH = 7.4): 2.50151
• Log P: 2.50151
• Molar Refractivity: 45.5186 cm^3
• Polarizability: 17.90348 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130 °C/11 mmHg(lit.); 68°C/0.1Torr
• Flash Point: >113 °C; >235.4 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: Cl(CH2)8OH

DETAILS

Sigma Aldrich - 415693

Packaging
25 mL in glass bottle

Toronto Research Chemicals - C369560

Antifungal activity against Aspergillus niger, Trichoderma viride, Myrothecium verrucaria, Candida albicans, Trichophyton mentagrophytes, Mucor mucedo.

REFERENCES

• Gerschon, H., et al.: J. Pharm. Sci., 69-4, 381 (1980)